Theoretical Studies on the Insertion Reaction of Polar Olefinic Monomers Mediated by a Scandium Complex
Xin Wen,
Kaipai Ren,
Wenzhen Zhang
et al.
Abstract:This study aimed to investigate the insertion reaction of the polar monomers mediated by the cationic rare earth metal complex [(C5H5)Sc(NMe2CH2C6H4-o)]+ utilizing a combination of density functional theory (DFT) calculations and multivariate linear regression (MLR) methods. The chain initiation step of the insertion reaction could be described by the poisoning effect and the ease of monomer insertion, which could be represented via the DFT-calculated energy difference between σ- and π-coordination complexes (… Show more
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